5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine

C15H17N3O2S — CID 62089380

IUPAC5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCC1(C)Cc2nc(-c3cccc([N+](=O)[O-])c3)sc2C(N)C1
InChIInChI=1S/C15H17N3O2S/c1-15(2)7-11(16)13-12(8-15)17-14(21-13)9-4-3-5-10(6-9)18(19)20/h3-6,11H,7-8,16H2,1-2H3
InChIKeyMFLWIJXZOHIABZ-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.69
Rot. Bonds2

About 5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine

5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine (PubChem CID 62089380) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine
PubChem CID62089380
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCC1(C)Cc2nc(-c3cccc([N+](=O)[O-])c3)sc2C(N)C1
InChIInChI=1S/C15H17N3O2S/c1-15(2)7-11(16)13-12(8-15)17-14(21-13)9-4-3-5-10(6-9)18(19)20/h3-6,11H,7-8,16H2,1-2H3
InChIKeyMFLWIJXZOHIABZ-UHFFFAOYSA-N
XLogP3.69
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62091322
2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 82741018
2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole
CID 88596231
2-(3-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62090425
3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine
CID 120782034
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
2-(3-nitrophenyl)-4-propyl-1,3-thiazole
CID 113239665
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511
ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 54007539
7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine
CID 23158990
N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 55102490
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The IUPAC name of 5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine (CID 62089380) is 5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine.
What is the SMILES notation for 5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The canonical SMILES for 5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine is CC1(C)Cc2nc(-c3cccc([N+](=O)[O-])c3)sc2C(N)C1.
What is the InChIKey of 5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The InChIKey is MFLWIJXZOHIABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-15(2)7-11(16)13-12(8-15)17-14(21-13)9-4-3-5-10(6-9)18(19)20/h3-6,11H,7-8,16H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine has a molecular weight of 303.39 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62089380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).